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Pr2Nd5Sm

Alexandria ALEX

Alex-ID: agm017194690 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Nd5Sm
Alex-ID
agm017194690
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,130.57
ų
Cell a
7.3962
Å
Cell b
11.9318
Å
Cell c
12.8110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Sm
Pr
8.00 · 25.0%
Nd
20.00 · 62.5%
Sm
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-152.4354
eV
Raw total energy
-152.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
38.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_289_spg55

Decomposition

PrNd2 Nd PrSm4

Computed at

2024-12-06 03:29:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017194690).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017194690
data_agm017194690
_cell_length_a     7.39619
_cell_length_b     11.93182
_cell_length_c     12.81104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1130.57498
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.74968 0.58309 1.00000
  Pr2 Pr 0.00000 0.25032 0.41691 1.00000
  Pr3 Pr 0.00000 0.24968 0.91691 1.00000
  Pr4 Pr 0.00000 0.75032 0.08309 1.00000
  Pr5 Pr 0.25182 0.00000 0.50000 1.00000
  Pr6 Pr 0.74818 0.50000 0.00000 1.00000
  Pr7 Pr 0.74818 0.00000 0.50000 1.00000
  Pr8 Pr 0.25182 0.50000 0.00000 1.00000
  Nd1 Nd 0.25157 0.74978 0.33352 1.00000
  Nd2 Nd 0.25157 0.25022 0.66648 1.00000
  Nd3 Nd 0.74843 0.24978 0.16648 1.00000
  Nd4 Nd 0.74843 0.75022 0.83352 1.00000
  Nd5 Nd 0.74843 0.25022 0.66648 1.00000
  Nd6 Nd 0.74843 0.74978 0.33352 1.00000
  Nd7 Nd 0.25157 0.75022 0.83352 1.00000
  Nd8 Nd 0.25157 0.24978 0.16648 1.00000
  Nd9 Nd 0.50000 0.49992 0.25052 1.00000
  Nd10 Nd 0.50000 0.50008 0.74948 1.00000
  Nd11 Nd 0.50000 0.99992 0.24948 1.00000
  Nd12 Nd 0.50000 0.00008 0.75052 1.00000
  Nd13 Nd 0.00000 0.49983 0.25037 1.00000
  Nd14 Nd 0.00000 0.50017 0.74963 1.00000
  Nd15 Nd 0.00000 0.99983 0.24963 1.00000
  Nd16 Nd 0.00000 0.00017 0.75037 1.00000
  Nd17 Nd 0.25164 0.50000 0.50000 1.00000
  Nd18 Nd 0.74836 0.00000 0.00000 1.00000
  Nd19 Nd 0.74836 0.50000 0.50000 1.00000
  Nd20 Nd 0.25164 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.75048 0.08408 1.00000
  Sm2 Sm 0.50000 0.24952 0.91592 1.00000
  Sm3 Sm 0.50000 0.25048 0.41592 1.00000
  Sm4 Sm 0.50000 0.74952 0.58408 1.00000
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